N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine

C48H50N20O4 — CID 87779070

IUPACN-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCN(c2ncc(-c3ncc[nH]3)c(-c3ccc(N4CCNCC4)cc3)n2)N(CCNc2ccc([N+](=O)[O-])cn2)c2ncc(-c3ncc[nH]3)c(-c3ccc(N4CCNCC4)cc3)n2)nc1
InChIInChI=1S/C48H50N20O4/c69-67(70)37-9-11-41(57-29-37)51-21-27-65(47-59-31-39(45-53-13-14-54-45)43(61-47)33-1-5-35(6-2-33)63-23-17-49-18-24-63)66(28-22-52-42-12-10-38(30-58-42)68(71)72)48-60-32-40(46-55-15-16-56-46)44(62-48)34-3-7-36(8-4-34)64-25-19-50-20-26-64/h1-16,29-32,49-50H,17-28H2,(H,51,57)(H,52,58)(H,53,54)(H,55,56)
InChIKeyCWMOHLPLPYOLNX-UHFFFAOYSA-N
MW971.06 g/mol
LogP5.26
Rot. Bonds19

About N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine

N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine (PubChem CID 87779070) has the molecular formula C48H50N20O4 and a molecular weight of 971.06 g/mol. Its IUPAC name is N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine
PubChem CID87779070
Molecular FormulaC48H50N20O4
Molecular Weight971.06 g/mol
Exact Mass970.43
IUPAC NameN-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCN(c2ncc(-c3ncc[nH]3)c(-c3ccc(N4CCNCC4)cc3)n2)N(CCNc2ccc([N+](=O)[O-])cn2)c2ncc(-c3ncc[nH]3)c(-c3ccc(N4CCNCC4)cc3)n2)nc1
InChIInChI=1S/C48H50N20O4/c69-67(70)37-9-11-41(57-29-37)51-21-27-65(47-59-31-39(45-53-13-14-54-45)43(61-47)33-1-5-35(6-2-33)63-23-17-49-18-24-63)66(28-22-52-42-12-10-38(30-58-42)68(71)72)48-60-32-40(46-55-15-16-56-46)44(62-48)34-3-7-36(8-4-34)64-25-19-50-20-26-64/h1-16,29-32,49-50H,17-28H2,(H,51,57)(H,52,58)(H,53,54)(H,55,56)
InChIKeyCWMOHLPLPYOLNX-UHFFFAOYSA-N
XLogP5.26
TPSA282.06 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500971.06
LogP ≤ 55.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine (CID 87779070) is N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(NCCN(c2ncc(-c3ncc[nH]3)c(-c3ccc(N4CCNCC4)cc3)n2)N(CCNc2ccc([N+](=O)[O-])cn2)c2ncc(-c3ncc[nH]3)c(-c3ccc(N4CCNCC4)cc3)n2)nc1.
What is the InChIKey of N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine?
The InChIKey is CWMOHLPLPYOLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N20O4/c69-67(70)37-9-11-41(57-29-37)51-21-27-65(47-59-31-39(45-53-13-14-54-45)43(61-47)33-1-5-35(6-2-33)63-23-17-49-18-24-63)66(28-22-52-42-12-10-38(30-58-42)68(71)72)48-60-32-40(46-55-15-16-56-46)44(62-48)34-3-7-36(8-4-34)64-25-19-50-20-26-64/h1-16,29-32,49-50H,17-28H2,(H,51,57)(H,52,58)(H,53,54)(H,55,56).
What are the key properties of N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine?
N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine has a molecular weight of 971.06 g/mol, XLogP of 5.26, 19 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[[5-(1H-imidazol-2-yl)-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]amino]ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 87779070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).